2-(carbamimidoylsulfanyl)ethane-1-sulfonic acid

• ChemBase ID: 177914
• Molecular Formular: C3H8N2O3S2
• Molecular Mass: 184.23722
• Monoisotopic Mass: 183.99763413
• SMILES: NC(=N)SCCS(=O)(=O)O
• Canonical SMILES: NC(=N)SCCS(=O)(=O)O
• InChI: InChI=1S/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8)
• InChIKey: LTHWZZOUNJCHES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)ethane-1-sulfonic acid
• IUPAC Traditional name: 2-(carbamimidoylsulfanyl)ethanesulfonic acid
• Synonyms: 2-[(Aminoiminomethyl)thio]ethanesulfonic Acid; 2-S-Thiuronium Ethanesulfonate; 2-(Amidinothio)ethanesulfonic Acid; Carbamimidothioic Acid 2-Sulfoethyl Ester; 2-(2-Sulfoethyl)pseudourea

Database IDs

• CAS Number: 25985-57-3
• PubChem SID: 164233824
• PubChem CID: 117698

CALCULATED PROPERTIES

• Acid pKa: -1.1636852
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2177955
• LogD (pH = 7.4): -1.2180738
• Log P: -1.2177932
• Molar Refractivity: 49.8688 cm^3
• Polarizability: 16.018917 Å^3
• Polar Surface Area: 104.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >256°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S689065

An impurity of Mesna (M225750). An amidinosulfonate used in dyes, topical compositions in cosmetics as well as in formulations of gray hair-preventing agents.